CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31018 (9054)

Formula C₁₅H₁₄O₇

MW 306.27

InChIKey XMOCLSLCDHWDHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.29

logP 1.2517

PSA 130.61

MR 76.3568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.41309

PM7_Total_Energy_ev -4098.17277

PM7_Electronic_Energy_ev -27378.29348

PM7_Dipole_Debye 4.20499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 298.66

PM7_COSMO_Volue_cubic_ang 327.06

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.3469472471780697

OPENEYE_Name (2~{R},3~{S})-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

SMILES c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O)O)O2)O

Canonical_SMILES Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O

InChI 1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2

InChI_3D 1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1

AuxInfo 1/0/N:1,2,4,3,13,5,10,6,11,8,9,15,7,12,14,19,20,17,18,22,21,16/E:(1,2)(10,11)(18,19)/rA:36cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s6;s5;s13s14;s7s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;5.5207,-.0873,0;

Duplicates ChEBI31018;ChEBI42255;ChEBI71224_s0;ChEBI71225;ChEBI71227

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31018.sdf

Formula	C₁₅H₁₄O₇
MW	306.27
InChIKey	XMOCLSLCDHWDHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.29
logP	1.2517
PSA	130.61
MR	76.3568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.41309
PM7_Total_Energy_ev	-4098.17277
PM7_Electronic_Energy_ev	-27378.29348
PM7_Dipole_Debye	4.20499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	298.66
PM7_COSMO_Volue_cubic_ang	327.06
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.3469472471780697
OPENEYE_Name	(2~{R},3~{S})-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol
SMILES	c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O)O)O2)O
Canonical_SMILES	Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O
InChI	1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2
InChI_3D	1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
AuxInfo	1/0/N:1,2,4,3,13,5,10,6,11,8,9,15,7,12,14,19,20,17,18,22,21,16/E:(1,2)(10,11)(18,19)/rA:36cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s6;s5;s13s14;s7s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;5.5207,-.0873,0;
Duplicates	ChEBI31018;ChEBI42255;ChEBI71224_s0;ChEBI71225;ChEBI71227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31018.sdf